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Molecule
Benzyl Salicylate
CAS: 118-58-1 · C14H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118-58-1
- Molecular Formula
- C14H12O3
- Molecular Mass
- 228.25 g/mol
Identifiers
CAS Registry Number
118-58-1
SMILES
O=C(OCc1ccccc1)c1ccccc1O
InChI Key
ZCTQGTTXIYCGGC-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2
Names and Synonyms
- Benzyl Salicylate Synonym
- Benzoic acid, 2-hydroxy-, phenylmethyl ester Synonym
- Salicylic acid, benzyl ester Synonym
- Benzyl o-hydroxybenzoate Synonym
- Benzyl salicylate Synonym
- Benzyl 2-hydroxybenzoate Synonym
- NSC 6647 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.24699999999999 g/mol | RDKit | |
| 228.247 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1751 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyl_salicylate | CAS Common Chemistry |
| Boiling Point | 320 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCTQGTTXIYCGGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130.5 °C | CAS Common Chemistry |
| Name | Benzyl salicylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.7492000000000014 | RDKit |
| 2.7492 | RDKit | |
| Molar Refractivity | 63.66830000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 228.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 228.25 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O3.
